ethyl 4-[(2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(2-chloro-7-methylsulfanyl-3-quinolyl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[2-chloro-7-(methylthio)-3-quinolinyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[2-chloro-7-(methylthio)-3-quinolyl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C18H23ClN3O2S+ MolecularWeight: 380.91212

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=C(N=C3C=C(C=CC3=C2)SC)Cl

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=C(N=C3C=C(C=CC3=C2)SC)Cl

InChI

InChI=1S/C18H22ClN3O2S/c1-3-24-18(23)22-8-6-21(7-9-22)12-14-10-13-4-5-15(25-2)11-16(13)20-17(14)19/h4-5,10-11H,3,6-9,12H2,1-2H3/p+1